delta8_THC_96

Title:	delta8_THC_96
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280604
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

53
delta8_THC_96
O	-0.581273	-1.211387	1.500582
O	0.126230	2.292284	-1.718632
C	-2.590236	-0.479731	0.444756
C	-1.849213	0.533383	-0.433956
C	-1.723880	-1.697027	0.773561
C	-3.954854	-0.776661	-0.163583
C	-2.613510	1.860452	-0.312509
C	-0.388538	0.622054	-0.052508
C	-4.091365	1.689733	-0.564680
C	0.143192	-0.214604	0.928985
C	-1.243225	-2.466553	-0.454164
C	-2.417176	-2.632859	1.749509
C	-4.670437	0.494047	-0.527195
C	0.500344	1.517566	-0.660101
C	1.453357	-0.079373	1.374056
C	-4.853405	2.945727	-0.865520
C	2.289094	0.869516	0.811136
C	1.806958	1.657815	-0.227526
C	3.724132	0.999002	1.255196
C	4.725325	0.441147	0.237555
C	4.568279	-1.051278	-0.023594
C	5.578544	-1.594738	-1.026590
C	5.412558	-3.086310	-1.286431
H	-2.763173	0.008785	1.411227
H	-1.934233	0.193792	-1.477573
H	-4.569569	-1.337346	0.544445
H	-3.855336	-1.414883	-1.049182
H	-2.233946	2.623343	-0.996048
H	-2.448996	2.276400	0.687680
H	-0.663800	-1.836090	-1.127817
H	-0.607668	-3.293665	-0.138392
H	-2.086709	-2.877823	-1.008855
H	-2.788636	-2.081042	2.613538
H	-3.252569	-3.145143	1.273164
H	-1.709978	-3.383577	2.101233
H	-5.730974	0.414664	-0.745616
H	1.804752	-0.748141	2.149208
H	-5.915874	2.749362	-1.004036
H	-4.472184	3.428169	-1.769303
H	-4.743077	3.668429	-0.052697
H	2.441177	2.379710	-0.726638
H	3.949775	2.052798	1.435353
H	3.853420	0.482229	2.209298
H	5.738875	0.642781	0.597303
H	4.620604	0.985749	-0.706022
H	-0.723849	2.002370	-2.047234
H	4.665276	-1.597140	0.922042
H	3.555569	-1.253159	-0.385673
H	6.592456	-1.395600	-0.665475
H	5.479160	-1.045476	-1.967950
H	5.537423	-3.661373	-0.366384
H	4.417626	-3.307056	-1.678834
H	6.143509	-3.452665	-2.008464

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C5	1.438734
O1	C10	1.358363
O2	C14	1.364052
O2	H46	0.956381
C3	C4	1.532204
C3	C5	1.529868
C3	C6	1.523294
C3	H24	1.096641
C4	C7	1.536233
C4	C8	1.512262
C4	H25	1.100767
C5	C11	1.526600
C5	C12	1.519512
C6	C13	1.502988
C6	H27	1.096137
C6	H26	1.092495
C7	C9	1.508904
C7	H29	1.095653
C7	H28	1.092381
C8	C14	1.400436
C8	C10	1.395013
C9	C16	1.499577
C9	C13	1.329058
C10	C15	1.390291
C11	H32	1.090087
C11	H31	1.089844
C11	H30	1.089507
C12	H33	1.090427
C12	H35	1.089686
C12	H34	1.089597
C13	H36	1.085702
C14	C18	1.383485
C15	C17	1.384097
C15	H37	1.082400
C16	H40	1.093230
C16	H39	1.093116
C16	H38	1.089305
C17	C19	1.507743
C17	C18	1.390212
C18	H41	1.082811
C19	C20	1.532704
C19	H43	1.092740
C19	H42	1.092638
C20	C21	1.523219
C20	H45	1.094484
C20	H44	1.094239
C21	C22	1.523806
C21	H47	1.096176
C21	H48	1.094275
C22	C23	1.523107
C22	H49	1.094567
C22	H50	1.094406
C23	H51	1.092142
C23	H52	1.092062
C23	H53	1.090796

Total SCF energy

	Value	Units
Total Energy	-968.85679610	Eh
Nuclear Repulsion	2021.51618098	Eh
Electronic Energy	-2990.37297708	Eh
One Electron Energy	-5330.61769826	Eh
Two Electron Energy	2340.24472118	Eh
Potential Energy	-1933.16633292	Eh
Kinetic Energy	964.30953682	Eh
Virial Ratio	2.00471556
Dispersion correction	-0.026811212	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.89084	-8.75109	-0.86025
y	-11.15846	10.81902	-0.33944
z	-4.11394	3.84325	-0.27069
μ [Debye]			2.44927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.8567961	Eh
Final Single Point Energy	-968.88584365
Nuclear Repulsion	2021.51618098	Eh
Zero point vibrational energy	0.47252908	Eh
Dispersion correction	-0.026811212	Eh


Total enthalpy	-968.38917392	Eh
Final Gibbs free energy	-968.4620411	Eh

Report data

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